ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate

C26H28ClN3O5 — CID 4016837

IUPACethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(OC)cc3OC)nn2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H28ClN3O5/c1-4-35-26(32)17-6-5-13-29(16-17)25(31)23-15-22(21-12-11-20(33-2)14-24(21)34-3)28-30(23)19-9-7-18(27)8-10-19/h7-12,14-15,17H,4-6,13,16H2,1-3H3
InChIKeyUFNLFVVXUFHJJA-UHFFFAOYSA-N
MW497.98 g/mol
LogP4.63
Rot. Bonds7

About ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (PubChem CID 4016837) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
PubChem CID4016837
Molecular FormulaC26H28ClN3O5
Molecular Weight497.98 g/mol
Exact Mass497.17
IUPAC Nameethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(OC)cc3OC)nn2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H28ClN3O5/c1-4-35-26(32)17-6-5-13-29(16-17)25(31)23-15-22(21-12-11-20(33-2)14-24(21)34-3)28-30(23)19-9-7-18(27)8-10-19/h7-12,14-15,17H,4-6,13,16H2,1-3H3
InChIKeyUFNLFVVXUFHJJA-UHFFFAOYSA-N
XLogP4.63
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 3951552
ethyl 1-[1-(4-chlorophenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42754580
ethyl 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42759372
[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 42758942
ethyl 1-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4664739
ethyl 1-[1-ethyl-3-(2-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 46105384
ethyl 1-[3-(2,4-dimethoxyphenyl)-1-(2,4-dimethylphenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 5110814
ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate
CID 8555696
1-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 42758938
ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42761799
[3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3612968
ethyl 1-[1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4211576

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate (CID 4016837) is ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(OC)cc3OC)nn2-c2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
The InChIKey is UFNLFVVXUFHJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O5/c1-4-35-26(32)17-6-5-13-29(16-17)25(31)23-15-22(21-12-11-20(33-2)14-24(21)34-3)28-30(23)19-9-7-18(27)8-10-19/h7-12,14-15,17H,4-6,13,16H2,1-3H3.
What are the key properties of ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate has a molecular weight of 497.98 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 4016837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).